CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185031 (2526786)

Formula C₂₃H₂₀N₂O₄S

MW 420.48

InChIKey LPMFFYDPSIESTQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.1464

PSA 108.8

MR 117.832

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.44028

PM7_Total_Energy_ev -4824.59633

PM7_Electronic_Energy_ev -39964.83162

PM7_Dipole_Debye 5.42915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 411.14

PM7_COSMO_Volue_cubic_ang 484.56

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -4.968

PM7_Electronigativity_ev 4.968

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 3.281178409997341

OPENEYE_Name 4-benzyl-7-hydroxy-~{N}-[(4-methoxyphenyl)methyl]-5-oxo-thieno[3,2-b]pyridine-6-carboxamide

SMILES c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCc4ccc(cc4)OC)O

Canonical_SMILES COc1ccc(cc1)CNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1

InChI 1/C23H20N2O4S/c1-29-17-9-7-15(8-10-17)13-24-22(27)19-20(26)21-18(11-12-30-21)25(23(19)28)14-16-5-3-2-4-6-16/h2-12,26H,13-14H2,1H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H20N2O4S/c1-29-17-9-7-15(8-10-17)13-24-22(27)19-20(26)21-18(11-12-30-21)25(23(19)28)14-16-5-3-2-4-6-16/h2-12,26H,13-14H2,1H3,(H,24,27)

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,23,22,13,12,15,14,18,17,16,20,19,25,24,28,27,26,29,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7;s10;s8d9;d14;s16;d17;s18;s18;;s12;s13;s14s19s22;s20s23;d19;d20;s17;s15s21;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s25;s28;/rC:.8659,-4.5082,0;-.0013,-4.0102,0;1.7337,-4.0112,0;-.0008,-3.005,0;1.7342,-3.006,0;-3.4686,2.993,0;-2.6055,4.4981,0;-4.3406,3.4931,0;-3.4775,4.9982,0;2.6938,-.3125,0;3.2858,.5023,0;.867,-2.4978,0;-2.6054,3.4981,0;1.736,-.0012,0;-4.3495,4.4982,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;;-.8675,1.5032,0;-6.0815,4.4931,0;.8675,-1.4978,0;-1.738,3.0007,0;.868,-.4978,0;-.8705,2.5032,0;-.8653,-.5013,0;-1.732,1.0007,0;.868,2.5138,0;-5.217,4.9956,0;2.6938,1.3169,0;.8657,-5.0082,0;-.4341,-4.2607,0;2.1662,-4.262,0;-.4344,-2.7561,0;2.1681,-2.7575,0;-3.4664,2.493,0;-2.1729,4.7488,0;-4.7721,3.2405,0;-3.4775,5.4982,0;2.8483,-.788,0;3.7858,.5023,0;-6.3328,4.9253,0;-5.8302,4.0608,0;-6.5138,4.2418,0;.3675,-1.4975,0;1.3675,-1.4981,0;-1.9867,2.5669,0;-1.4892,3.4344,0;-.4382,2.7545,0;1.301,2.7638,0;

Duplicates CHEMBL5185031

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185031.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185031.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185031.sdf

Formula	C₂₃H₂₀N₂O₄S
MW	420.48
InChIKey	LPMFFYDPSIESTQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.1464
PSA	108.8
MR	117.832
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.44028
PM7_Total_Energy_ev	-4824.59633
PM7_Electronic_Energy_ev	-39964.83162
PM7_Dipole_Debye	5.42915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	411.14
PM7_COSMO_Volue_cubic_ang	484.56
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-4.968
PM7_Electronigativity_ev	4.968
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	3.281178409997341
OPENEYE_Name	4-benzyl-7-hydroxy-~{N}-[(4-methoxyphenyl)methyl]-5-oxo-thieno[3,2-b]pyridine-6-carboxamide
SMILES	c1ccc(cc1)Cn2c3ccsc3c(c(c2=O)C(=O)NCc4ccc(cc4)OC)O
Canonical_SMILES	COc1ccc(cc1)CNC(=O)c1c(O)c2sccc2n(c1=O)Cc1ccccc1
InChI	1/C23H20N2O4S/c1-29-17-9-7-15(8-10-17)13-24-22(27)19-20(26)21-18(11-12-30-21)25(23(19)28)14-16-5-3-2-4-6-16/h2-12,26H,13-14H2,1H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H20N2O4S/c1-29-17-9-7-15(8-10-17)13-24-22(27)19-20(26)21-18(11-12-30-21)25(23(19)28)14-16-5-3-2-4-6-16/h2-12,26H,13-14H2,1H3,(H,24,27)
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,23,22,13,12,15,14,18,17,16,20,19,25,24,28,27,26,29,30/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;d4s5;s6d7;s10;s8d9;d14;s16;d17;s18;s18;;s12;s13;s14s19s22;s20s23;d19;d20;s17;s15s21;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s25;s28;/rC:.8659,-4.5082,0;-.0013,-4.0102,0;1.7337,-4.0112,0;-.0008,-3.005,0;1.7342,-3.006,0;-3.4686,2.993,0;-2.6055,4.4981,0;-4.3406,3.4931,0;-3.4775,4.9982,0;2.6938,-.3125,0;3.2858,.5023,0;.867,-2.4978,0;-2.6054,3.4981,0;1.736,-.0012,0;-4.3495,4.4982,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;;-.8675,1.5032,0;-6.0815,4.4931,0;.8675,-1.4978,0;-1.738,3.0007,0;.868,-.4978,0;-.8705,2.5032,0;-.8653,-.5013,0;-1.732,1.0007,0;.868,2.5138,0;-5.217,4.9956,0;2.6938,1.3169,0;.8657,-5.0082,0;-.4341,-4.2607,0;2.1662,-4.262,0;-.4344,-2.7561,0;2.1681,-2.7575,0;-3.4664,2.493,0;-2.1729,4.7488,0;-4.7721,3.2405,0;-3.4775,5.4982,0;2.8483,-.788,0;3.7858,.5023,0;-6.3328,4.9253,0;-5.8302,4.0608,0;-6.5138,4.2418,0;.3675,-1.4975,0;1.3675,-1.4981,0;-1.9867,2.5669,0;-1.4892,3.4344,0;-.4382,2.7545,0;1.301,2.7638,0;
Duplicates	CHEMBL5185031
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185031.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185031.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185031.sdf